(3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol

C13H23NO2 — CID 170316348

IUPAC(3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol
SMILESC=C/C(O)=C\C=C(/C)C(O)CNCCCC
InChIInChI=1S/C13H23NO2/c1-4-6-9-14-10-13(16)11(3)7-8-12(15)5-2/h5,7-8,13-16H,2,4,6,9-10H2,1,3H3/b11-7+,12-8+
InChIKeySCTZPGKAFAYFSS-MKICQXMISA-N
MW225.33 g/mol
LogP2.31
Rot. Bonds8

About (3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol

(3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol (PubChem CID 170316348) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol.

Molecular Properties

Compound Name(3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol
PubChem CID170316348
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol
SMILESC=C/C(O)=C\C=C(/C)C(O)CNCCCC
InChIInChI=1S/C13H23NO2/c1-4-6-9-14-10-13(16)11(3)7-8-12(15)5-2/h5,7-8,13-16H,2,4,6,9-10H2,1,3H3/b11-7+,12-8+
InChIKeySCTZPGKAFAYFSS-MKICQXMISA-N
XLogP2.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-fluoro-1-(methylamino)-3-methylidenehept-4-en-2-ol
CID 134224683
(3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol
CID 142839884
2-(Butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol
CID 169245451
(1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol
CID 170317612
(3E,5E)-1-(tert-butylamino)-3-ethenyl-5-fluorohepta-3,5-dien-2-ol
CID 172235407
1-Cyclohexa-1,5-dien-1-yl-2-(methylamino)ethanol
CID 20196370
1-Cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)ethanol
CID 20467338
1-Cyclohexa-1,5-dien-1-yl-2-(methylamino)propan-1-ol
CID 53704283
1-(Propylamino)pent-3-en-2-ol
CID 57203524
methyl-[(3E,5Z)-2,5,6-trihydroxyocta-3,5,7-trienyl]azanium
CID 60123826
5-[1-Hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol
CID 71066905
(3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol
CID 89240652

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol?
The IUPAC name of (3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol (CID 170316348) is (3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol.
What is the SMILES notation for (3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol?
The canonical SMILES for (3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol is C=C/C(O)=C\C=C(/C)C(O)CNCCCC.
What is the InChIKey of (3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol?
The InChIKey is SCTZPGKAFAYFSS-MKICQXMISA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-6-9-14-10-13(16)11(3)7-8-12(15)5-2/h5,7-8,13-16H,2,4,6,9-10H2,1,3H3/b11-7+,12-8+.
What are the key properties of (3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol?
(3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol has a molecular weight of 225.33 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(butylamino)-3-methylocta-3,5,7-triene-2,6-diol is sourced from PubChem (CID 170316348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).